Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-09-11 23:52:49 UTC |
---|
Updated at | 2022-09-11 23:52:49 UTC |
---|
NP-MRD ID | NP0321592 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | 3-[2-ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-dodecahydrochrysen-1-yl]propanoic acid |
---|
Description | 3-[2-Ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-octadecahydrochrysen-1-yl]propanoic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. 3-[2-ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-dodecahydrochrysen-1-yl]propanoic acid is found in Plenckia populnea. 3-[2-Ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-octadecahydrochrysen-1-yl]propanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CCC1(C)CCC2C(C)(CCC3(C)C4CC(C)(C)CCC4(CO)CCC23C)C1CCC(O)=O InChI=1S/C30H52O3/c1-8-26(4)12-11-22-27(5,21(26)9-10-24(32)33)14-15-29(7)23-19-25(2,3)13-17-30(23,20-31)18-16-28(22,29)6/h21-23,31H,8-20H2,1-7H3,(H,32,33) |
---|
Synonyms | Value | Source |
---|
3-[2-Ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-octadecahydrochrysen-1-yl]propanoate | Generator |
|
---|
Chemical Formula | C30H52O3 |
---|
Average Mass | 460.7430 Da |
---|
Monoisotopic Mass | 460.39165 Da |
---|
IUPAC Name | 3-[2-ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-octadecahydrochrysen-1-yl]propanoic acid |
---|
Traditional Name | 3-[2-ethyl-6a-(hydroxymethyl)-2,4b,9,9,10b,12a-hexamethyl-dodecahydrochrysen-1-yl]propanoic acid |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCC1(C)CCC2C(C)(CCC3(C)C4CC(C)(C)CCC4(CO)CCC23C)C1CCC(O)=O |
---|
InChI Identifier | InChI=1S/C30H52O3/c1-8-26(4)12-11-22-27(5,21(26)9-10-24(32)33)14-15-29(7)23-19-25(2,3)13-17-30(23,20-31)18-16-28(22,29)6/h21-23,31H,8-20H2,1-7H3,(H,32,33) |
---|
InChI Key | UEEAECPGUNVURR-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. |
---|
Kingdom | Organic compounds |
---|
Super Class | Lipids and lipid-like molecules |
---|
Class | Prenol lipids |
---|
Sub Class | Diterpenoids |
---|
Direct Parent | Colensane and clerodane diterpenoids |
---|
Alternative Parents | |
---|
Substituents | - Clerodane diterpenoid
- Steroid acid
- Steroid
- Carbocyclic fatty acid
- Hydroxy fatty acid
- Fatty acyl
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Alcohol
- Carbonyl group
- Organooxygen compound
- Primary alcohol
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|